
 CHEMBL217049

205207  0  0  0  0  0  0  0  0999 V2000
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 88 90  1  0  0  0
 88 89  2  0  0  0
 90 99  1  0  0  0
 90 91  1  0  0  0
 90196  1  0  0  0
 91 92  1  0  0  0
 91197  1  0  0  0
 91198  1  0  0  0
 92 93  2  0  0  0
 92 97  1  0  0  0
 93 94  1  0  0  0
 93199  1  0  0  0
 94 95  2  0  0  0
 94200  1  0  0  0
 95 96  1  0  0  0
 95 98  1  0  0  0
 96 97  2  0  0  0
 96201  1  0  0  0
 97202  1  0  0  0
 98203  1  0  0  0
 99204  1  0  0  0
 99205  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL217049

>  <PubChem CID>
44269750

>  <Formula>
C65H106N20O14

>  <Molecular Weight>
1391.689000

>  <IUPAC Name>
(3S)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2R)-2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
-4.6

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C65H106N20O14/c1-5-38(4)53(62(98)81-46(21-14-30-75-65(72)73)63(99)85-31-15-22-50(85)61(97)78-43(54(69)90)18-9-11-27-66)84-58(94)45(20-13-29-74-64(70)71)79-57(93)44(19-10-12-28-67)80-59(95)47(32-37(2)3)83-60(96)48(34-39-16-7-6-8-17-39)77-51(87)36-76-56(92)49(35-52(88)89)82-55(91)42(68)33-40-23-25-41(86)26-24-40/h6-8,16-17,23-26,37-38,42-50,53,86H,5,9-15,18-22,27-36,66-68H2,1-4H3,(H2,69,90)(H,76,92)(H,77,87)(H,78,97)(H,79,93)(H,80,95)(H,81,98)(H,82,91)(H,83,96)(H,84,94)(H,88,89)(H4,70,71,74)(H4,72,73,75)/t38-,42-,43+,44-,45-,46-,47-,48-,49-,50+,53-/m0/s1

>  <InChI Key>
ATQGWVKUEJVILJ-NNCQYVRSSA-N

